 vasp.6.6.1 17Jul2026 (build Sep 20 2026 13:36:06) complex                       
 executed on              LinuxNV date 2026.10.30  08:40:53
 running    1 mpi-ranks, with    1 threads/rank, on    1 nodes
 distrk:  each k-point on    1 cores,    1 groups
 distr:  one band on NCORE=   1 cores,    1 groups
 Offloading initialized ...    1 GPUs detected


--------------------------------------------------------------------------------------------------------


 INCAR:
   SYSTEM = Si thirdorder and Phonopy fixed-structure reference
   ENCUT = 450
   PREC = Accurate
   EDIFF = 1E-6
   NELM = 120
   ALGO = Normal
   ISMEAR = 0
   SIGMA = 0.05
   IBRION = -1
   NSW = 0
   ISYM = 0
   LREAL = .FALSE.
   LASPH = .TRUE.
   ADDGRID = .TRUE.
   LWAVE = .FALSE.
   LCHARG = .FALSE.
   NBANDS = 128

 POTCAR:    PAW_PBE Si 05Jan2001                  
 POTCAR:    PAW_PBE Si 05Jan2001                  
   SHA256 =  79d9987ad8750f624c4d6acb2a16d13abf6a777132adc04dc6c8399be72b42bb Si/POTCAR             
   COPYR  = (c) Copyright 05Jan2001 Georg Kresse                                                    
   COPYR  = This file is part of the software VASP. Any use, copying, and all other rights are regul
   COPYR  = If you do not have a valid VASP license, you may not use, copy or distribute this file. 
   VRHFIN =Si: s2p2                                                                                 
   LEXCH  = PE                                                                                      
   EATOM  =   103.0669 eV,    7.5752 Ry                                                             
                                                                                                    
   TITEL  = PAW_PBE Si 05Jan2001                                                                    
   LULTRA =        F    use ultrasoft PP ?                                                          
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                                               
   RPACOR =    1.500    partial core radius                                                         
   POMASS =   28.085; ZVAL   =    4.000    mass and valenz                                          
   RCORE  =    1.900    outmost cutoff radius                                                       
   RWIGS  =    2.480; RWIGS  =    1.312    wigner-seitz radius (au A)                               
   ENMAX  =  245.345; ENMIN  =  184.009 eV                                                          
   ICORE  =        2    local potential                                                             
   LCOR   =        T    correct aug charges                                                         
   LPAW   =        T    paw PP                                                                      
   EAUG   =  322.069                                                                                
   DEXC   =    0.000                                                                                
   RMAX   =    1.950    core radius for proj-oper                                                   
   RAUG   =    1.300    factor for augmentation sphere                                              
   RDEP   =    1.993    radius for radial grids                                                     
   RDEPT  =    1.837    core radius for aug-charge                                                  
                                                                                                    
   Atomic configuration                                                                             
    6 entries                                                                                       
     n  l   j            E        occ.                                                              
     1  0  0.50     -1785.8828   2.0000                                                             
     2  0  0.50      -139.4969   2.0000                                                             
     2  1  1.50       -95.5546   6.0000                                                             
     3  0  0.50       -10.8127   2.0000                                                             
     3  1  0.50        -4.0811   2.0000                                                             
     3  2  1.50        -4.0817   0.0000                                                             
   Description                                                                                      
     l       E           TYP  RCUT    TYP  RCUT                                                     
     0    -10.8127223     23  1.900                                                                 
     0     -7.6451159     23  1.900                                                                 
     1     -4.0811372     23  1.900                                                                 
     1      2.4879257     23  1.900                                                                 
     2     -4.0817478      7  1.900                                                                 
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            0  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
  non local Contribution for L=            1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =            4
   number of lm-projection operators is LMMAX =            8
 
 -----------------------------------------------------------------------------
|                                                                             |
|               ----> ADVICE to this user running VASP <----                  |
|                                                                             |
|     You have a (more or less) 'large supercell' and for larger cells it     |
|     might be more efficient to use real-space projection operators.         |
|     Therefore, try LREAL= Auto in the INCAR file.                           |
|     Mind: For very accurate calculation, you might also keep the            |
|     reciprocal projection scheme (i.e. LREAL=.FALSE.).                      |
|                                                                             |
 -----------------------------------------------------------------------------

  PAW_PBE Si 05Jan2001                  :
 energy of atom  1       EATOM= -103.0669
 kinetic energy error for atom=    0.0009 (will be added to EATOM!!)
 
 
 POSCAR: 49173f120795ad6949472324a80ff0e9b43cf18d
  positions in direct lattice
  No initial velocities read in


 exchange-correlation table for PE
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.001  0.001  0.999-  46 2.35  28 2.35  34 2.36  30 2.36
   2  0.333  0.000  0.000-  28 2.35  29 2.35  35 2.35  47 2.35
   3  0.667  0.000  0.000-  29 2.35  36 2.35  48 2.35  30 2.35
   4  0.000  0.333  0.000-  28 2.35  31 2.35  33 2.35  49 2.35
   5  0.333  0.333  0.000-  32 2.35  31 2.35  29 2.35  50 2.35
   6  0.667  0.333  0.000-  30 2.35  32 2.35  33 2.35  51 2.35
   7  0.000  0.667  0.000-  31 2.35  36 2.35  52 2.35  34 2.35
   8  0.333  0.667  0.000-  32 2.35  34 2.35  35 2.35  53 2.35
   9  0.667  0.667  0.000-  33 2.35  35 2.35  54 2.35  36 2.35
  10  0.000  0.000  0.333-  37 2.35  39 2.35  43 2.35  28 2.36
  11  0.333  0.000  0.333-  38 2.35  37 2.35  29 2.35  44 2.35
  12  0.667  0.000  0.333-  30 2.35  38 2.35  39 2.35  45 2.35
  13  0.000  0.333  0.333-  40 2.35  37 2.35  31 2.35  42 2.35
  14  0.333  0.333  0.333-  41 2.35  38 2.35  40 2.35  32 2.35
  15  0.667  0.333  0.333-  42 2.35  39 2.35  41 2.35  33 2.35
  16  0.000  0.667  0.333-  34 2.35  40 2.35  43 2.35  45 2.35
  17  0.333  0.667  0.333-  44 2.35  41 2.35  43 2.35  35 2.35
  18  0.667  0.667  0.333-  36 2.35  42 2.35  44 2.35  45 2.35
  19  0.000  0.000  0.667-  37 2.35  48 2.35  52 2.35  46 2.35
  20  0.333  0.000  0.667-  38 2.35  46 2.35  47 2.35  53 2.35
  21  0.667  0.000  0.667-  39 2.35  47 2.35  54 2.35  48 2.35
  22  0.000  0.333  0.667-  40 2.35  46 2.35  49 2.35  51 2.35
  23  0.333  0.333  0.667-  50 2.35  47 2.35  49 2.35  41 2.35
  24  0.667  0.333  0.667-  42 2.35  48 2.35  50 2.35  51 2.35
  25  0.000  0.667  0.667-  43 2.35  49 2.35  54 2.35  52 2.35
  26  0.333  0.667  0.667-  44 2.35  50 2.35  52 2.35  53 2.35
  27  0.667  0.667  0.667-  45 2.35  51 2.35  53 2.35  54 2.35
  28  0.084  0.084  0.083-   2 2.35   4 2.35   1 2.35  10 2.36
  29  0.417  0.083  0.083-   2 2.35   3 2.35   5 2.35  11 2.35
  30  0.750  0.083  0.083-   6 2.35  12 2.35   3 2.35   1 2.36
  31  0.083  0.417  0.083-   4 2.35   5 2.35   7 2.35  13 2.35
  32  0.417  0.417  0.083-   5 2.35   6 2.35   8 2.35  14 2.35
  33  0.750  0.417  0.083-   4 2.35   6 2.35   9 2.35  15 2.35
  34  0.083  0.750  0.083-   8 2.35  16 2.35   7 2.35   1 2.36
  35  0.417  0.750  0.083-   2 2.35   8 2.35   9 2.35  17 2.35
  36  0.750  0.750  0.083-   3 2.35   7 2.35  18 2.35   9 2.35
  37  0.083  0.083  0.417-  10 2.35  11 2.35  13 2.35  19 2.35
  38  0.417  0.083  0.417-  11 2.35  12 2.35  14 2.35  20 2.35
  39  0.750  0.083  0.417-  10 2.35  12 2.35  15 2.35  21 2.35
  40  0.083  0.417  0.417-  13 2.35  14 2.35  16 2.35  22 2.35
  41  0.417  0.417  0.417-  14 2.35  15 2.35  17 2.35  23 2.35
  42  0.750  0.417  0.417-  15 2.35  13 2.35  18 2.35  24 2.35
  43  0.083  0.750  0.417-  10 2.35  16 2.35  17 2.35  25 2.35
  44  0.417  0.750  0.417-  17 2.35  11 2.35  18 2.35  26 2.35
  45  0.750  0.750  0.417-  12 2.35  16 2.35  18 2.35  27 2.35
  46  0.083  0.083  0.750-   1 2.35  20 2.35  22 2.35  19 2.35
  47  0.417  0.083  0.750-   2 2.35  20 2.35  21 2.35  23 2.35
  48  0.750  0.083  0.750-   3 2.35  19 2.35  24 2.35  21 2.35
  49  0.083  0.417  0.750-   4 2.35  22 2.35  23 2.35  25 2.35
  50  0.417  0.417  0.750-  23 2.35   5 2.35  24 2.35  26 2.35
  51  0.750  0.417  0.750-   6 2.35  22 2.35  24 2.35  27 2.35
  52  0.083  0.750  0.750-   7 2.35  19 2.35  26 2.35  25 2.35
  53  0.417  0.750  0.750-   8 2.35  20 2.35  26 2.35  27 2.35
  54  0.750  0.750  0.750-   9 2.35  21 2.35  25 2.35  27 2.35
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.


----------------------------------------------------------------------------------------

                                     Primitive cell                                     

  volume of cell :    1080.6953

  direct lattice vectors                    reciprocal lattice vectors
     0.000000000  8.145000000  8.145000000    -0.061387354  0.061387354  0.061387354
     8.145000000  0.000000000  8.145000000     0.061387354 -0.061387354  0.061387354
     8.145000000  8.145000000  0.000000000     0.061387354  0.061387354 -0.061387354

  length of vectors
    11.518769466 11.518769466 11.518769466     0.106326016  0.106326016  0.106326016

  position of ions in fractional coordinates (direct lattice)
     0.000613874  0.000613874  0.999386126
     0.333333333  1.000000000  0.000000000
     0.666666667  1.000000000  0.000000000
     1.000000000  0.333333333  0.000000000
     0.333333333  0.333333333  0.000000000
     0.666666667  0.333333333  0.000000000
     1.000000000  0.666666667  0.000000000
     0.333333333  0.666666667  0.000000000
     0.666666667  0.666666667  0.000000000
     1.000000000  0.000000000  0.333333333
     0.333333333  0.000000000  0.333333333
     0.666666667  1.000000000  0.333333333
     1.000000000  0.333333333  0.333333333
     0.333333333  0.333333333  0.333333333
     0.666666667  0.333333333  0.333333333
     1.000000000  0.666666667  0.333333333
     0.333333333  0.666666667  0.333333333
     0.666666667  0.666666667  0.333333333
     1.000000000  0.000000000  0.666666667
     0.333333333  0.000000000  0.666666667
     0.666666667  0.000000000  0.666666667
     1.000000000  0.333333333  0.666666667
     0.333333333  0.333333333  0.666666667
     0.666666667  0.333333333  0.666666667
     1.000000000  0.666666667  0.666666667
     0.333333333  0.666666667  0.666666667
     0.666666667  0.666666667  0.666666667
     0.083947207  0.083947207  0.082719460
     0.416666667  0.083333333  0.083333333
     0.750000000  0.083333333  0.083333333
     0.083333333  0.416666667  0.083333333
     0.416666667  0.416666667  0.083333333
     0.750000000  0.416666667  0.083333333
     0.083333333  0.750000000  0.083333333
     0.416666667  0.750000000  0.083333333
     0.750000000  0.750000000  0.083333333
     0.083333333  0.083333333  0.416666667
     0.416666667  0.083333333  0.416666667
     0.750000000  0.083333333  0.416666667
     0.083333333  0.416666667  0.416666667
     0.416666667  0.416666667  0.416666667
     0.750000000  0.416666667  0.416666667
     0.083333333  0.750000000  0.416666667
     0.416666667  0.750000000  0.416666667
     0.750000000  0.750000000  0.416666667
     0.083333333  0.083333333  0.750000000
     0.416666667  0.083333333  0.750000000
     0.750000000  0.083333333  0.750000000
     0.083333333  0.416666667  0.750000000
     0.416666667  0.416666667  0.750000000
     0.750000000  0.416666667  0.750000000
     0.083333333  0.750000000  0.750000000
     0.416666667  0.750000000  0.750000000
     0.750000000  0.750000000  0.750000000

  ion indices of the primitive-cell ions
   primitive index   ion index
                 1           1
                 2           2
                 3           3
                 4           4
                 5           5
                 6           6
                 7           7
                 8           8
                 9           9
                10          10
                11          11
                12          12
                13          13
                14          14
                15          15
                16          16
                17          17
                18          18
                19          19
                20          20
                21          21
                22          22
                23          23
                24          24
                25          25
                26          26
                27          27
                28          28
                29          29
                30          30
                31          31
                32          32
                33          33
                34          34
                35          35
                36          36
                37          37
                38          38
                39          39
                40          40
                41          41
                42          42
                43          43
                44          44
                45          45
                46          46
                47          47
                48          48
                49          49
                50          50
                51          51
                52          52
                53          53
                54          54

----------------------------------------------------------------------------------------

 
 
 KPOINTS: Gamma                                   

Automatic generation of k-mesh.
 Grid dimensions read from file:
 generate k-points for:    2    2    2

 Generating k-lattice:

  Cartesian coordinates                     Fractional coordinates (reciprocal lattice)
    -0.030693677  0.030693677  0.030693677     0.500000000 -0.000000000 -0.000000000
     0.030693677 -0.030693677  0.030693677    -0.000000000  0.500000000  0.000000000
     0.030693677  0.030693677 -0.030693677     0.000000000  0.000000000  0.500000000

  Length of vectors
     0.053163008  0.053163008  0.053163008

  Shift w.r.t. Gamma in fractional coordinates (k-lattice)
     0.000000000  0.000000000  0.000000000

 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      8 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.500000  0.000000  0.000000      1.000000
  0.000000  0.500000  0.000000      1.000000
  0.000000  0.000000  0.500000      1.000000
  0.500000  0.500000  0.500000      1.000000
  0.500000  0.500000  0.000000      1.000000
  0.000000  0.500000  0.500000      1.000000
  0.500000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 -0.030694  0.030694  0.030694      1.000000
  0.030694 -0.030694  0.030694      1.000000
  0.030694  0.030694 -0.030694      1.000000
  0.030694  0.030694  0.030694      1.000000
  0.000000  0.000000  0.061387      1.000000
  0.061387  0.000000  0.000000      1.000000
  0.000000  0.061387  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      8   k-points in BZ     NKDIM =      8   number of bands    NBANDS=    128
   number of dos      NEDOS =    301   number of ions     NIONS =     54
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = 512000
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX= 126908
   dimension x,y,z NGX =    80 NGY =   80 NGZ =   80
   dimension x,y,z NGXF=   160 NGYF=  160 NGZF=  160
   support grid    NGXF=   320 NGYF=  320 NGZF=  320
   ions per type =              54
   NGX,Y,Z   is equivalent  to a cutoff of  11.55, 11.55, 11.55 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  23.09, 23.09, 23.09 a.u.

 SYSTEM =  Si thirdorder and Phonopy fixed-structur
 POSCAR =  49173f120795ad6949472324a80ff0e9b43cf18d

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      T    aspherical Exc in radial PAW
 Electronic Relaxation 1
   ENCUT  =  450.0 eV  33.07 Ry    5.75 a.u.  19.92 19.92 19.92*2*pi/ulx,y,z
   ENINI  =  450.0     initial cutoff
   ENAUG  =  322.1 eV  augmentation charge cutoff
   NELM   =    120;   NELMIN=  2; NELMDL= -5     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000

 Ewald summation
   EWALD_CUTOFF =   4.00

 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   MAXDIS =   0.00    maximum displacement; if above reset density
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps = 0.13E+47 mass=  -0.303E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 10.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  28.09
  Ionic Valenz
   ZVAL   =   4.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00
  virtual crystal weights 
   VCA    =   1.00
   NELECT =     216.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00;   METHOD = LEGACY      
   ISMEAR =     0;   SIGMA  =   0.05  broadening in eV -4-tet -1-fermi 0-gaus
   EFERMI_NEDOS =   21; number of points for ismear=-14 and -15

 Electronic relaxation 2 (details)
   IALGO  =     38    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   LROBUST=      F    robust break criterion during scf (extrapolated energy error)
   ISEARCH=      0    line search for conjugate gradient (0, 1=use gradient)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.20E-08  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      20.01       135.05
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.957176  1.808800 12.465458  0.916185
  Thomas-Fermi vector in A             =   2.086170
 
 Write flags
   LH5          =      F    write vaspwave.h5 (instead of legacy files WAVECAR, CHGCAR, etc.)
   LWAVE        =      F    write Kohn-Sham orbitals (WAVECAR/vaspwave.h5)
   LDOWNSAMPLE  =      F    k-point downsampling of WAVECAR
   LCHARG       =      F    write restart densities (CHGCAR/vaspwave.h5)
   LCHARGH5     =      F    write charge density to vaspwave.h5
   LTAU         =      F    evaluate kinetic energy density (TAUCAR/vaspwave.h5)
   LVTOT        =      F    write LOCPOT, total local potential
   LVHAR        =      F    write LOCPOT, Hartree potential only
   WRT_POTENTIAL= None    ! write potential to vaspout.h5
   WRT_DENSITY  = None    ! write densities to vaspout.h5
   LELF         =      F    write electronic localiz. function (ELF)
   LORBIT       =      0    0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes


 Python interface
   PLUGINS active      =      F    recompile with -DPLUGINS to activate
 
 Dipole corrections
   LMONO      =      F    monopole corrections only (constant potential shift)
   LDIPOL     =      F    correct potential (dipole corrections)
   IDIPOL     =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON    =  1.0000000 bulk dielectric constant
   LVACPOTAV  =      F  vacuum potentials using an averaging scheme for the charge density
   VACPOTFLAT =  0.1000000 required flatness to determine vacuum potential
 
Coulomb truncation method
  LTRUNCATE          =      F  Coulomb kernel truncation to be used

 
 Exchange correlation treatment:
   GGA     = PE    functional components
   XC_C    = 1    coefficients multiplying the functional components
   LIBXC   =     F    Libxc                    
   VOSKOWN =     0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution
   BEXX    =    1.0000 short-range exact exchange contribution

 Parameters of functionals:
   PE:
     No parameter
 
 Van der Waals corrections
   IVDW    =     0    specifies the selected vdW correction

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =   -0.100 relaxation time in fs
  (WPLASMAI=    0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
   DFIELD  = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
 
  Optional k-point grid parameters
   LKPOINTS_OPT  =     F    use optional k-point grid
   KPOINTS_OPT_MODE=     1    mode for optional k-point grid
 
 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field
   LLRAUG    =     F  two centre corrections for induced B field
   LZORA     =     F  scalar relativistic for chemical shift
   LSOSHIFT  =     F  spin-orbit for chemical shift
   LBONE     =     F  B-component reconstruction in AE one-centre
   LVGVCALC  =     T  calculate vGv susceptibility
   LVGVAPPL  =     F  apply vGv susceptibility instead of pGv for G=0

 Random number generation:
   RANDOM_GENERATOR = DEFAULT
   PCG_SEED         = not used


--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 non-spin polarized calculation
 Variant of blocked Davidson
 Davidson routine will perform the subspace rotation
 perform sub-space diagonalisation
    after iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands            20
 reciprocal scheme for non local part
 use partial core corrections
 calculate Harris-corrections to forces 
   (improved forces if not selfconsistent)
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.05


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      450.00
  volume of cell :     1080.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  8.145000000  8.145000000    -0.061387354  0.061387354  0.061387354
     8.145000000  0.000000000  8.145000000     0.061387354 -0.061387354  0.061387354
     8.145000000  8.145000000  0.000000000     0.061387354  0.061387354 -0.061387354

  length of vectors
    11.518769466 11.518769466 11.518769466     0.106326016  0.106326016  0.106326016


 
 k-points in units of 2pi/SCALE and weight: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.125
  -0.03069368  0.03069368  0.03069368       0.125
   0.03069368 -0.03069368  0.03069368       0.125
   0.03069368  0.03069368 -0.03069368       0.125
   0.03069368  0.03069368  0.03069368       0.125
   0.00000000  0.00000000  0.06138735       0.125
   0.06138735  0.00000000  0.00000000       0.125
   0.00000000  0.06138735  0.00000000       0.125
 
 k-points in reciprocal lattice and weights: Gamma                                   
   0.00000000  0.00000000  0.00000000       0.125
   0.50000000  0.00000000  0.00000000       0.125
   0.00000000  0.50000000  0.00000000       0.125
   0.00000000  0.00000000  0.50000000       0.125
   0.50000000  0.50000000  0.50000000       0.125
   0.50000000  0.50000000  0.00000000       0.125
   0.00000000  0.50000000  0.50000000       0.125
   0.50000000  0.00000000  0.50000000       0.125
 
 position of ions in fractional coordinates (direct lattice) 
   0.00061387  0.00061387  0.99938613
   0.33333333  0.00000000  0.00000000
   0.66666667  0.00000000  0.00000000
   0.00000000  0.33333333  0.00000000
   0.33333333  0.33333333  0.00000000
   0.66666667  0.33333333  0.00000000
   0.00000000  0.66666667  0.00000000
   0.33333333  0.66666667  0.00000000
   0.66666667  0.66666667  0.00000000
   0.00000000  0.00000000  0.33333333
   0.33333333  0.00000000  0.33333333
   0.66666667  0.00000000  0.33333333
   0.00000000  0.33333333  0.33333333
   0.33333333  0.33333333  0.33333333
   0.66666667  0.33333333  0.33333333
   0.00000000  0.66666667  0.33333333
   0.33333333  0.66666667  0.33333333
   0.66666667  0.66666667  0.33333333
   0.00000000  0.00000000  0.66666667
   0.33333333  0.00000000  0.66666667
   0.66666667  0.00000000  0.66666667
   0.00000000  0.33333333  0.66666667
   0.33333333  0.33333333  0.66666667
   0.66666667  0.33333333  0.66666667
   0.00000000  0.66666667  0.66666667
   0.33333333  0.66666667  0.66666667
   0.66666667  0.66666667  0.66666667
   0.08394721  0.08394721  0.08271946
   0.41666667  0.08333333  0.08333333
   0.75000000  0.08333333  0.08333333
   0.08333333  0.41666667  0.08333333
   0.41666667  0.41666667  0.08333333
   0.75000000  0.41666667  0.08333333
   0.08333333  0.75000000  0.08333333
   0.41666667  0.75000000  0.08333333
   0.75000000  0.75000000  0.08333333
   0.08333333  0.08333333  0.41666667
   0.41666667  0.08333333  0.41666667
   0.75000000  0.08333333  0.41666667
   0.08333333  0.41666667  0.41666667
   0.41666667  0.41666667  0.41666667
   0.75000000  0.41666667  0.41666667
   0.08333333  0.75000000  0.41666667
   0.41666667  0.75000000  0.41666667
   0.75000000  0.75000000  0.41666667
   0.08333333  0.08333333  0.75000000
   0.41666667  0.08333333  0.75000000
   0.75000000  0.08333333  0.75000000
   0.08333333  0.41666667  0.75000000
   0.41666667  0.41666667  0.75000000
   0.75000000  0.41666667  0.75000000
   0.08333333  0.75000000  0.75000000
   0.41666667  0.75000000  0.75000000
   0.75000000  0.75000000  0.75000000
 
 position of ions in cartesian coordinates  (Angst):
   8.14500000  8.14500000  0.01000000
   0.00000000  2.71500000  2.71500000
   0.00000000  5.43000000  5.43000000
   2.71500000  0.00000000  2.71500000
   2.71500000  2.71500000  5.43000000
   2.71500000  5.43000000  8.14500000
   5.43000000  0.00000000  5.43000000
   5.43000000  2.71500000  8.14500000
   5.43000000  5.43000000 10.86000000
   2.71500000  2.71500000  0.00000000
   2.71500000  5.43000000  2.71500000
   2.71500000  8.14500000  5.43000000
   5.43000000  2.71500000  2.71500000
   5.43000000  5.43000000  5.43000000
   5.43000000  8.14500000  8.14500000
   8.14500000  2.71500000  5.43000000
   8.14500000  5.43000000  8.14500000
   8.14500000  8.14500000 10.86000000
   5.43000000  5.43000000  0.00000000
   5.43000000  8.14500000  2.71500000
   5.43000000 10.86000000  5.43000000
   8.14500000  5.43000000  2.71500000
   8.14500000  8.14500000  5.43000000
   8.14500000 10.86000000  8.14500000
  10.86000000  5.43000000  5.43000000
  10.86000000  8.14500000  8.14500000
  10.86000000 10.86000000 10.86000000
   1.35750000  1.35750000  1.36750000
   1.35750000  4.07250000  4.07250000
   1.35750000  6.78750000  6.78750000
   4.07250000  1.35750000  4.07250000
   4.07250000  4.07250000  6.78750000
   4.07250000  6.78750000  9.50250000
   6.78750000  1.35750000  6.78750000
   6.78750000  4.07250000  9.50250000
   6.78750000  6.78750000 12.21750000
   4.07250000  4.07250000  1.35750000
   4.07250000  6.78750000  4.07250000
   4.07250000  9.50250000  6.78750000
   6.78750000  4.07250000  4.07250000
   6.78750000  6.78750000  6.78750000
   6.78750000  9.50250000  9.50250000
   9.50250000  4.07250000  6.78750000
   9.50250000  6.78750000  9.50250000
   9.50250000  9.50250000 12.21750000
   6.78750000  6.78750000  1.35750000
   6.78750000  9.50250000  4.07250000
   6.78750000 12.21750000  6.78750000
   9.50250000  6.78750000  4.07250000
   9.50250000  9.50250000  6.78750000
   9.50250000 12.21750000  9.50250000
  12.21750000  6.78750000  6.78750000
  12.21750000  9.50250000  9.50250000
  12.21750000 12.21750000 12.21750000
 


--------------------------------------------------------------------------------------------------------


 k-point     1 :   0.0000 0.0000 0.0000  plane waves:   23409
 k-point     2 :   0.5000 0.0000 0.0000  plane waves:   23414
 k-point     3 :   0.0000 0.5000 0.0000  plane waves:   23414
 k-point     4 :   0.0000 0.0000 0.5000  plane waves:   23414
 k-point     5 :   0.5000 0.5000 0.5000  plane waves:   23414
 k-point     6 :   0.5000 0.5000 0.0000  plane waves:   23324
 k-point     7 :   0.0000 0.5000 0.5000  plane waves:   23324
 k-point     8 :   0.5000 0.0000 0.5000  plane waves:   23324

 maximum and minimum number of plane-waves per node :     23414    23324

 maximum number of plane-waves:     23414
 maximum index in each direction: 
   IXMAX=   19   IYMAX=   19   IZMAX=   19
   IXMIN=  -20   IYMIN=  -20   IZMIN=  -20


 serial   3D FFT for wavefunctions
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP MPI-rank0  1274214. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      32217. kBytes
   fftplans                                :     602312. kBytes
   grid                                    :     218828. kBytes
   one-center                              :        165. kBytes
   wavefun                                 :     390692. kBytes
 
     INWAV:  cpu time      0.0000: real time      0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 39   NGY = 39   NGZ = 39
  (NGX  =160   NGY  =160   NGZ  =160)
  gives a total of  59319 points

 initial charge density was supplied:
 charge density of overlapping atoms calculated
 number of electron     216.0000000 magnetization 
 keeping initial charge density in first step


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges        122987 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 First call to EWALD:  gamma=   0.173
 Maximum number of real-space cells   3x   3x   3
 Maximum number of reciprocal cells   3x   3x   3

    FEWALD:  cpu time      0.2049: real time      0.2050


--------------------------------------- Ionic step        1  -------------------------------------------




--------------------------------------- Iteration      1(   1)  ---------------------------------------


    POTLOK:  cpu time      0.1415: real time      0.1433
    SETDIJ:  cpu time      4.2303: real time      4.2331
     EDDAV:  cpu time      5.0775: real time      5.0827
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      9.4506: real time      9.4602

 eigenvalue-minimisations  :  2048
 total energy-change (2. order) : 0.5687992E+03  (-0.7672514E+04)
 number of electron     216.0000000 magnetization 
 augmentation part      216.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -297.03213820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -502.25035966
  PAW double counting   =      4758.68517920    -3808.64796066
  entropy T*S    EENTRO =        -0.01483854
  eigenvalues    EBANDS =       932.87679305
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       568.79919482 eV

  energy without entropy =      568.81403336  energy(sigma->0) =      568.80661409


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   2)  ---------------------------------------


     EDDAV:  cpu time      5.4682: real time      5.4743
       DOS:  cpu time      0.0013: real time      0.0013
    --------------------------------------------
      LOOP:  cpu time      5.4695: real time      5.4755

 eigenvalue-minimisations  :  2464
 total energy-change (2. order) :-0.8044361E+03  (-0.7747644E+03)
 number of electron     216.0000000 magnetization 
 augmentation part      216.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -297.03213820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -502.25035966
  PAW double counting   =      4758.68517920    -3808.64796066
  entropy T*S    EENTRO =        -0.00054353
  eigenvalues    EBANDS =       128.42644296
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -235.63686027 eV

  energy without entropy =     -235.63631674  energy(sigma->0) =     -235.63658850


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   3)  ---------------------------------------


     EDDAV:  cpu time      5.4982: real time      5.5058
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      5.4994: real time      5.5069

 eigenvalue-minimisations  :  2456
 total energy-change (2. order) :-0.5993726E+02  (-0.5922339E+02)
 number of electron     216.0000000 magnetization 
 augmentation part      216.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -297.03213820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -502.25035966
  PAW double counting   =      4758.68517920    -3808.64796066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        68.48863558
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -295.57412412 eV

  energy without entropy =     -295.57412412  energy(sigma->0) =     -295.57412412


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   4)  ---------------------------------------


     EDDAV:  cpu time      5.3494: real time      5.3570
       DOS:  cpu time      0.0012: real time      0.0012
    --------------------------------------------
      LOOP:  cpu time      5.3506: real time      5.3582

 eigenvalue-minimisations  :  2392
 total energy-change (2. order) :-0.1508809E+01  (-0.1502388E+01)
 number of electron     216.0000000 magnetization 
 augmentation part      216.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -297.03213820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -502.25035966
  PAW double counting   =      4758.68517920    -3808.64796066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        66.97982680
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -297.08293289 eV

  energy without entropy =     -297.08293289  energy(sigma->0) =     -297.08293289


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   5)  ---------------------------------------


     EDDAV:  cpu time      5.4468: real time      5.4533
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.4102: real time      2.4119
    MIXING:  cpu time      0.1292: real time      0.1293
    --------------------------------------------
      LOOP:  cpu time      7.9874: real time      7.9956

 eigenvalue-minimisations  :  2440
 total energy-change (2. order) :-0.5324250E-01  (-0.5317329E-01)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.6893181 magnetization 

 Broyden mixing:
  rms(total) = 0.25486E+01    rms(broyden)= 0.25486E+01
  rms(prec ) = 0.29239E+01
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -297.03213820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -502.25035966
  PAW double counting   =      4758.68517920    -3808.64796066
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =        66.92658430
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -297.13617539 eV

  energy without entropy =     -297.13617539  energy(sigma->0) =     -297.13617539


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   6)  ---------------------------------------


    POTLOK:  cpu time      0.0781: real time      0.0782
    SETDIJ:  cpu time      4.1505: real time      4.1544
     EDDAV:  cpu time      5.2528: real time      5.2615
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.1210: real time      2.1256
    MIXING:  cpu time      0.1405: real time      0.1407
    --------------------------------------------
      LOOP:  cpu time     11.7440: real time     11.7617

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) : 0.3446780E+01  (-0.2052764E+00)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.5329419 magnetization 

 Broyden mixing:
  rms(total) = 0.15659E+01    rms(broyden)= 0.15659E+01
  rms(prec ) = 0.17800E+01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5838
  2.5838

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -337.94925684
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -495.80075132
  PAW double counting   =     10276.73016484    -9329.70541303
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       107.85334109
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -293.68939564 eV

  energy without entropy =     -293.68939564  energy(sigma->0) =     -293.68939564


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   7)  ---------------------------------------


    POTLOK:  cpu time      0.0763: real time      0.0764
    SETDIJ:  cpu time      4.0351: real time      4.0394
     EDDAV:  cpu time      4.9960: real time      5.0037
       DOS:  cpu time      0.0012: real time      0.0012
    CHARGE:  cpu time      2.1103: real time      2.1130
    MIXING:  cpu time      0.1272: real time      0.1273
    --------------------------------------------
      LOOP:  cpu time     11.3460: real time     11.3610

 eigenvalue-minimisations  :  2176
 total energy-change (2. order) : 0.1558764E+01  (-0.4395240E+00)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3258897 magnetization 

 Broyden mixing:
  rms(total) = 0.93569E-01    rms(broyden)= 0.93568E-01
  rms(prec ) = 0.12127E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2306
  2.2306  2.2306

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -407.89042098
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.55152419
  PAW double counting   =     24173.69576633   -23230.71619126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       172.14921892
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.13063155 eV

  energy without entropy =     -292.13063155  energy(sigma->0) =     -292.13063155


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   8)  ---------------------------------------


    POTLOK:  cpu time      0.0667: real time      0.0669
    SETDIJ:  cpu time      4.0576: real time      4.0622
     EDDAV:  cpu time      5.2530: real time      5.2611
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.1258: real time      2.1286
    MIXING:  cpu time      0.1305: real time      0.1306
    --------------------------------------------
      LOOP:  cpu time     11.6348: real time     11.6505

 eigenvalue-minimisations  :  2328
 total energy-change (2. order) :-0.2223049E-01  (-0.2192692E-01)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3579274 magnetization 

 Broyden mixing:
  rms(total) = 0.31971E-01    rms(broyden)= 0.31971E-01
  rms(prec ) = 0.40122E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1911
  2.6928  1.9402  1.9402

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -402.41843088
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -485.11114746
  PAW double counting   =     23698.10847933   -22754.19332007
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       166.27903742
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.15286204 eV

  energy without entropy =     -292.15286204  energy(sigma->0) =     -292.15286204


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(   9)  ---------------------------------------


    POTLOK:  cpu time      0.0826: real time      0.0828
    SETDIJ:  cpu time      4.0222: real time      4.0281
     EDDAV:  cpu time      5.4431: real time      5.4532
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.2130: real time      2.2152
    MIXING:  cpu time      0.1294: real time      0.1304
    --------------------------------------------
      LOOP:  cpu time     11.8915: real time     11.9109

 eigenvalue-minimisations  :  2432
 total energy-change (2. order) :-0.5413239E-02  (-0.9373916E-03)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3580910 magnetization 

 Broyden mixing:
  rms(total) = 0.28869E-01    rms(broyden)= 0.28869E-01
  rms(prec ) = 0.30407E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4970
  4.2204  1.0647  2.6290  2.0738

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -404.18344196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.81243485
  PAW double counting   =     23829.19749614   -22885.31838981
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       167.77597559
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.15827527 eV

  energy without entropy =     -292.15827527  energy(sigma->0) =     -292.15827527


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  10)  ---------------------------------------


    POTLOK:  cpu time      0.0680: real time      0.0682
    SETDIJ:  cpu time      4.0657: real time      4.0707
     EDDAV:  cpu time      5.0213: real time      5.0308
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.1837: real time      2.1888
    MIXING:  cpu time      0.1349: real time      0.1350
    --------------------------------------------
      LOOP:  cpu time     11.4748: real time     11.4946

 eigenvalue-minimisations  :  2200
 total energy-change (2. order) :-0.1820999E-02  (-0.4760018E-03)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3602088 magnetization 

 Broyden mixing:
  rms(total) = 0.17793E-01    rms(broyden)= 0.17793E-01
  rms(prec ) = 0.18050E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9006
  2.9592  2.2578  2.2122  1.0369  1.0369

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -404.31522683
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.78612892
  PAW double counting   =     23360.16169597   -22416.21437597
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       167.81141985
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.16009627 eV

  energy without entropy =     -292.16009627  energy(sigma->0) =     -292.16009627


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  11)  ---------------------------------------


    POTLOK:  cpu time      0.0683: real time      0.0684
    SETDIJ:  cpu time      4.0890: real time      4.0956
     EDDAV:  cpu time      5.2229: real time      5.2320
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.0972: real time      2.1005
    MIXING:  cpu time      0.1344: real time      0.1345
    --------------------------------------------
      LOOP:  cpu time     11.6129: real time     11.6321

 eigenvalue-minimisations  :  2320
 total energy-change (2. order) :-0.4968909E-04  (-0.2264536E-04)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3603358 magnetization 

 Broyden mixing:
  rms(total) = 0.17157E-02    rms(broyden)= 0.17157E-02
  rms(prec ) = 0.18522E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8520
  3.0405  2.2564  2.2564  1.7562  1.0051  0.7973

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -404.38328421
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.77112940
  PAW double counting   =     23546.52691630   -22602.58638796
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       167.87121968
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.16014596 eV

  energy without entropy =     -292.16014596  energy(sigma->0) =     -292.16014596


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  12)  ---------------------------------------


    POTLOK:  cpu time      0.0663: real time      0.0664
    SETDIJ:  cpu time      4.1386: real time      4.1437
     EDDAV:  cpu time      5.3731: real time      5.3806
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.0116: real time      2.0149
    MIXING:  cpu time      0.1302: real time      0.1302
    --------------------------------------------
      LOOP:  cpu time     11.7209: real time     11.7369

 eigenvalue-minimisations  :  2400
 total energy-change (2. order) :-0.1301923E-04  (-0.1399123E-05)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3600639 magnetization 

 Broyden mixing:
  rms(total) = 0.11216E-02    rms(broyden)= 0.11216E-02
  rms(prec ) = 0.12014E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.9146
  3.2728  2.7012  2.2826  2.2826  0.9744  0.9744  0.9139

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -404.44378520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.76741830
  PAW double counting   =     23546.12423914   -22602.18566065
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       167.92994641
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.16015898 eV

  energy without entropy =     -292.16015898  energy(sigma->0) =     -292.16015898


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  13)  ---------------------------------------


    POTLOK:  cpu time      0.0679: real time      0.0680
    SETDIJ:  cpu time      4.1226: real time      4.1296
     EDDAV:  cpu time      4.4149: real time      4.4242
       DOS:  cpu time      0.0011: real time      0.0011
    CHARGE:  cpu time      2.3119: real time      2.3156
    MIXING:  cpu time      0.1318: real time      0.1319
    --------------------------------------------
      LOOP:  cpu time     11.0502: real time     11.0704

 eigenvalue-minimisations  :  1824
 total energy-change (2. order) : 0.2284892E-05  (-0.2541574E-06)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3601192 magnetization 

 Broyden mixing:
  rms(total) = 0.24802E-03    rms(broyden)= 0.24802E-03
  rms(prec ) = 0.25677E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8364
  3.2550  2.5701  2.5701  2.1720  0.9786  0.9029  1.1214  1.1214

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -404.42547086
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.77212099
  PAW double counting   =     23538.88502349   -22594.94321792
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       167.91310995
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.16015670 eV

  energy without entropy =     -292.16015670  energy(sigma->0) =     -292.16015670


--------------------------------------------------------------------------------------------------------




--------------------------------------- Iteration      1(  14)  ---------------------------------------


    POTLOK:  cpu time      0.0647: real time      0.0653
    SETDIJ:  cpu time      4.1026: real time      4.1087
     EDDAV:  cpu time      3.5621: real time      3.5689
       DOS:  cpu time      0.0011: real time      0.0011
    --------------------------------------------
      LOOP:  cpu time      7.7305: real time      7.7440

 eigenvalue-minimisations  :  1320
 total energy-change (2. order) :-0.3668011E-06  (-0.1473765E-07)
 number of electron     215.9999999 magnetization 
 augmentation part      -12.3601192 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =        90.83197610
  Ewald energy   TEWEN  =     -6171.21149822
  -Hartree energ DENC   =      -404.42791552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      -484.77206893
  PAW double counting   =     23538.38939645   -22594.44784765
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       167.91575896
  atomic energy  EATOM  =      5565.56204174
  Solvation  Ediel_sol  =         0.00000000
  ext. energy  EPLUGINS =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =      -292.16015706 eV

  energy without entropy =     -292.16015706  energy(sigma->0) =     -292.16015706


--------------------------------------------------------------------------------------------------------




 average (electrostatic) potential at core
  the test charge radii are     0.9892
  (the norm of the test charge is              1.0000)
       1 -83.2314       2 -83.2316       3 -83.2315       4 -83.2316       5 -83.2316
       6 -83.2291       7 -83.2315       8 -83.2291       9 -83.2335      10 -83.2341
      11 -83.2315      12 -83.2309      13 -83.2315      14 -83.2310      15 -83.2319
      16 -83.2309      17 -83.2319      18 -83.2314      19 -83.2318      20 -83.2311
      21 -83.2319      22 -83.2311      23 -83.2321      24 -83.2315      25 -83.2318
      26 -83.2315      27 -83.2311      28 -83.2316      29 -83.2315      30 -83.2313
      31 -83.2315      32 -83.2294      33 -83.2338      34 -83.2313      35 -83.2338
      36 -83.2314      37 -83.2312      38 -83.2311      39 -83.2319      40 -83.2311
      41 -83.2318      42 -83.2315      43 -83.2318      44 -83.2315      45 -83.2308
      46 -83.2288      47 -83.2320      48 -83.2314      49 -83.2320      50 -83.2315
      51 -83.2311      52 -83.2314      53 -83.2311      54 -83.2319
 
 
 
 E-fermi :   6.0615     XC(G=0):  -9.4058     alpha+bet :-11.9845

 val. band max:        5.8379293474   @ k =   0.0000   0.0000   0.0000
 cond. band min:       6.5446850769   @ k =   0.5000   0.5000   0.0000
 fundamental gap:      0.7067557295
 Fermi energy:         6.0614726478

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -6.1237      2.00000
      2      -4.7507      2.00000
      3      -4.7477      2.00000
      4      -4.7471      2.00000
      5      -4.7465      2.00000
      6      -4.7459      2.00000
      7      -4.7453      2.00000
      8      -4.7447      2.00000
      9      -4.7419      2.00000
     10      -4.2218      2.00000
     11      -4.2196      2.00000
     12      -4.2191      2.00000
     13      -4.2179      2.00000
     14      -4.2173      2.00000
     15      -4.2152      2.00000
     16      -2.8633      2.00000
     17      -2.8605      2.00000
     18      -2.8600      2.00000
     19      -2.8580      2.00000
     20      -2.8579      2.00000
     21      -2.8577      2.00000
     22      -2.8577      2.00000
     23      -2.8575      2.00000
     24      -2.8573      2.00000
     25      -2.8554      2.00000
     26      -2.8548      2.00000
     27      -2.8521      2.00000
     28      -0.9354      2.00000
     29      -0.9337      2.00000
     30      -0.9329      2.00000
     31      -0.9310      2.00000
     32      -0.9308      2.00000
     33      -0.9307      2.00000
     34      -0.9307      2.00000
     35      -0.9306      2.00000
     36      -0.9305      2.00000
     37      -0.9284      2.00000
     38      -0.9278      2.00000
     39      -0.9261      2.00000
     40       0.5023      2.00000
     41       0.5026      2.00000
     42       0.5038      2.00000
     43       0.5040      2.00000
     44       0.5053      2.00000
     45       0.5055      2.00000
     46       0.5066      2.00000
     47       0.5069      2.00000
     48       0.8267      2.00000
     49       0.8281      2.00000
     50       0.8295      2.00000
     51       0.8299      2.00000
     52       0.8314      2.00000
     53       0.8327      2.00000
     54       1.4212      2.00000
     55       1.4229      2.00000
     56       1.4236      2.00000
     57       1.4244      2.00000
     58       1.4244      2.00000
     59       1.4245      2.00000
     60       1.4245      2.00000
     61       1.4245      2.00000
     62       1.4246      2.00000
     63       1.4253      2.00000
     64       1.4261      2.00000
     65       1.4277      2.00000
     66       3.4171      2.00000
     67       3.4184      2.00000
     68       3.4201      2.00000
     69       3.4204      2.00000
     70       3.4206      2.00000
     71       3.4207      2.00000
     72       3.4208      2.00000
     73       3.4208      2.00000
     74       3.4211      2.00000
     75       3.4214      2.00000
     76       3.4230      2.00000
     77       3.4243      2.00000
     78       3.7235      2.00000
     79       3.7246      2.00000
     80       3.7252      2.00000
     81       3.7262      2.00000
     82       3.7265      2.00000
     83       3.7267      2.00000
     84       3.7267      2.00000
     85       3.7269      2.00000
     86       3.7272      2.00000
     87       3.7282      2.00000
     88       3.7288      2.00000
     89       3.7299      2.00000
     90       4.8314      2.00000
     91       4.8352      2.00000
     92       4.8373      2.00000
     93       4.8376      2.00000
     94       4.8377      2.00000
     95       4.8377      2.00000
     96       4.8380      2.00000
     97       4.8380      2.00000
     98       4.8381      2.00000
     99       4.8381      2.00000
    100       4.8384      2.00000
    101       4.8384      2.00000
    102       4.8385      2.00000
    103       4.8389      2.00000
    104       4.8410      2.00000
    105       4.8448      2.00000
    106       5.8379      2.00000
    107       5.8379      2.00000
    108       5.8379      2.00000
    109       6.5606      0.00000
    110       6.5614      0.00000
    111       6.5619      0.00000
    112       6.5638      0.00000
    113       6.5643      0.00000
    114       6.5651      0.00000
    115       7.3992      0.00000
    116       7.3995      0.00000
    117       7.4003      0.00000
    118       7.4027      0.00000
    119       7.4027      0.00000
    120       7.4027      0.00000
    121       7.4027      0.00000
    122       7.4028      0.00000
    123       7.4029      0.00000
    124       7.4051      0.00000
    125       7.4059      0.00000
    126       7.4062      0.00000
    127       7.6037      0.00000
    128       7.6046      0.00000

 k-point     2 :       0.5000    0.0000    0.0000
  band No.  band energies     occupation 
      1      -5.7632      2.00000
      2      -5.7616      2.00000
      3      -4.8272      2.00000
      4      -4.8244      2.00000
      5      -4.8236      2.00000
      6      -4.8236      2.00000
      7      -4.8229      2.00000
      8      -4.8201      2.00000
      9      -4.0197      2.00000
     10      -4.0181      2.00000
     11      -4.0172      2.00000
     12      -4.0162      2.00000
     13      -4.0153      2.00000
     14      -4.0138      2.00000
     15      -3.7909      2.00000
     16      -3.0566      2.00000
     17      -3.0554      2.00000
     18      -3.0547      2.00000
     19      -3.0533      2.00000
     20      -3.0526      2.00000
     21      -3.0514      2.00000
     22      -2.8515      2.00000
     23      -2.8479      2.00000
     24      -2.8478      2.00000
     25      -2.8474      2.00000
     26      -2.8473      2.00000
     27      -2.8437      2.00000
     28      -1.1314      2.00000
     29      -1.0070      2.00000
     30      -1.0051      2.00000
     31      -1.0039      2.00000
     32      -1.0037      2.00000
     33      -1.0025      2.00000
     34      -1.0006      2.00000
     35      -0.7293      2.00000
     36      -0.7265      2.00000
     37      -0.7259      2.00000
     38      -0.7249      2.00000
     39      -0.7243      2.00000
     40      -0.7215      2.00000
     41      -0.1695      2.00000
     42      -0.1685      2.00000
     43      -0.1679      2.00000
     44      -0.1665      2.00000
     45      -0.1659      2.00000
     46      -0.1649      2.00000
     47       1.4008      2.00000
     48       1.4031      2.00000
     49       1.4034      2.00000
     50       1.4036      2.00000
     51       1.4039      2.00000
     52       1.4062      2.00000
     53       1.8262      2.00000
     54       1.8279      2.00000
     55       1.8280      2.00000
     56       1.8284      2.00000
     57       1.8284      2.00000
     58       1.8301      2.00000
     59       2.2045      2.00000
     60       2.2048      2.00000
     61       2.2051      2.00000
     62       2.2062      2.00000
     63       2.2065      2.00000
     64       2.2068      2.00000
     65       2.7883      2.00000
     66       2.7895      2.00000
     67       2.7906      2.00000
     68       2.7911      2.00000
     69       2.7922      2.00000
     70       2.7933      2.00000
     71       3.0736      2.00000
     72       3.0753      2.00000
     73       3.0759      2.00000
     74       3.0767      2.00000
     75       3.0773      2.00000
     76       3.0790      2.00000
     77       3.2826      2.00000
     78       3.2835      2.00000
     79       3.2842      2.00000
     80       3.2845      2.00000
     81       3.2852      2.00000
     82       3.2861      2.00000
     83       3.4574      2.00000
     84       3.4592      2.00000
     85       3.8425      2.00000
     86       3.8446      2.00000
     87       3.8457      2.00000
     88       3.8458      2.00000
     89       3.8470      2.00000
     90       3.8491      2.00000
     91       4.0903      2.00000
     92       4.0917      2.00000
     93       4.0918      2.00000
     94       4.0925      2.00000
     95       4.0927      2.00000
     96       4.0940      2.00000
     97       4.5396      2.00000
     98       4.5403      2.00000
     99       4.5410      2.00000
    100       4.5416      2.00000
    101       4.5423      2.00000
    102       4.5431      2.00000
    103       4.6400      2.00000
    104       4.6401      2.00000
    105       5.3871      2.00000
    106       5.3876      2.00000
    107       5.3878      2.00000
    108       5.3883      2.00000
    109       6.8946      0.00000
    110       6.8978      0.00000
    111       6.8983      0.00000
    112       6.8984      0.00000
    113       6.8989      0.00000
    114       6.9021      0.00000
    115       7.3785      0.00000
    116       7.7994      0.00000
    117       7.8003      0.00000
    118       7.8015      0.00000
    119       7.8015      0.00000
    120       7.8027      0.00000
    121       7.8036      0.00000
    122       8.1921      0.00000
    123       8.1937      0.00000
    124       8.2886      0.00000
    125       8.2895      0.00000
    126       8.2899      0.00000
    127       8.2900      0.00000
    128       8.2916      0.00000

 k-point     3 :       0.0000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.7632      2.00000
      2      -5.7616      2.00000
      3      -4.8272      2.00000
      4      -4.8244      2.00000
      5      -4.8236      2.00000
      6      -4.8236      2.00000
      7      -4.8229      2.00000
      8      -4.8201      2.00000
      9      -4.0197      2.00000
     10      -4.0181      2.00000
     11      -4.0172      2.00000
     12      -4.0162      2.00000
     13      -4.0153      2.00000
     14      -4.0138      2.00000
     15      -3.7909      2.00000
     16      -3.0566      2.00000
     17      -3.0554      2.00000
     18      -3.0547      2.00000
     19      -3.0533      2.00000
     20      -3.0526      2.00000
     21      -3.0514      2.00000
     22      -2.8515      2.00000
     23      -2.8479      2.00000
     24      -2.8478      2.00000
     25      -2.8474      2.00000
     26      -2.8473      2.00000
     27      -2.8437      2.00000
     28      -1.1314      2.00000
     29      -1.0070      2.00000
     30      -1.0051      2.00000
     31      -1.0039      2.00000
     32      -1.0037      2.00000
     33      -1.0025      2.00000
     34      -1.0006      2.00000
     35      -0.7293      2.00000
     36      -0.7265      2.00000
     37      -0.7259      2.00000
     38      -0.7249      2.00000
     39      -0.7243      2.00000
     40      -0.7215      2.00000
     41      -0.1695      2.00000
     42      -0.1685      2.00000
     43      -0.1679      2.00000
     44      -0.1665      2.00000
     45      -0.1659      2.00000
     46      -0.1649      2.00000
     47       1.4008      2.00000
     48       1.4031      2.00000
     49       1.4034      2.00000
     50       1.4036      2.00000
     51       1.4039      2.00000
     52       1.4062      2.00000
     53       1.8262      2.00000
     54       1.8279      2.00000
     55       1.8280      2.00000
     56       1.8284      2.00000
     57       1.8284      2.00000
     58       1.8301      2.00000
     59       2.2045      2.00000
     60       2.2048      2.00000
     61       2.2051      2.00000
     62       2.2062      2.00000
     63       2.2065      2.00000
     64       2.2068      2.00000
     65       2.7883      2.00000
     66       2.7895      2.00000
     67       2.7906      2.00000
     68       2.7911      2.00000
     69       2.7922      2.00000
     70       2.7933      2.00000
     71       3.0736      2.00000
     72       3.0753      2.00000
     73       3.0759      2.00000
     74       3.0767      2.00000
     75       3.0773      2.00000
     76       3.0790      2.00000
     77       3.2826      2.00000
     78       3.2835      2.00000
     79       3.2842      2.00000
     80       3.2845      2.00000
     81       3.2852      2.00000
     82       3.2861      2.00000
     83       3.4574      2.00000
     84       3.4592      2.00000
     85       3.8425      2.00000
     86       3.8446      2.00000
     87       3.8457      2.00000
     88       3.8458      2.00000
     89       3.8470      2.00000
     90       3.8491      2.00000
     91       4.0903      2.00000
     92       4.0917      2.00000
     93       4.0918      2.00000
     94       4.0925      2.00000
     95       4.0927      2.00000
     96       4.0940      2.00000
     97       4.5396      2.00000
     98       4.5403      2.00000
     99       4.5410      2.00000
    100       4.5416      2.00000
    101       4.5423      2.00000
    102       4.5431      2.00000
    103       4.6400      2.00000
    104       4.6401      2.00000
    105       5.3871      2.00000
    106       5.3876      2.00000
    107       5.3878      2.00000
    108       5.3883      2.00000
    109       6.8946      0.00000
    110       6.8978      0.00000
    111       6.8983      0.00000
    112       6.8984      0.00000
    113       6.8989      0.00000
    114       6.9021      0.00000
    115       7.3785      0.00000
    116       7.7994      0.00000
    117       7.8003      0.00000
    118       7.8015      0.00000
    119       7.8015      0.00000
    120       7.8027      0.00000
    121       7.8036      0.00000
    122       8.1915      0.00000
    123       8.1937      0.00000
    124       8.2872      0.00000
    125       8.2897      0.00000
    126       8.2899      0.00000
    127       8.2907      0.00000
    128       8.2924      0.00000

 k-point     4 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.7632      2.00000
      2      -5.7616      2.00000
      3      -4.8261      2.00000
      4      -4.8246      2.00000
      5      -4.8242      2.00000
      6      -4.8230      2.00000
      7      -4.8227      2.00000
      8      -4.8212      2.00000
      9      -4.0201      2.00000
     10      -4.0177      2.00000
     11      -4.0174      2.00000
     12      -4.0160      2.00000
     13      -4.0158      2.00000
     14      -4.0133      2.00000
     15      -3.7909      2.00000
     16      -3.0579      2.00000
     17      -3.0550      2.00000
     18      -3.0548      2.00000
     19      -3.0532      2.00000
     20      -3.0530      2.00000
     21      -3.0501      2.00000
     22      -2.8493      2.00000
     23      -2.8488      2.00000
     24      -2.8476      2.00000
     25      -2.8476      2.00000
     26      -2.8465      2.00000
     27      -2.8458      2.00000
     28      -1.1314      2.00000
     29      -1.0065      2.00000
     30      -1.0052      2.00000
     31      -1.0038      2.00000
     32      -1.0038      2.00000
     33      -1.0024      2.00000
     34      -1.0011      2.00000
     35      -0.7293      2.00000
     36      -0.7264      2.00000
     37      -0.7258      2.00000
     38      -0.7249      2.00000
     39      -0.7244      2.00000
     40      -0.7215      2.00000
     41      -0.1688      2.00000
     42      -0.1687      2.00000
     43      -0.1677      2.00000
     44      -0.1667      2.00000
     45      -0.1657      2.00000
     46      -0.1656      2.00000
     47       1.4008      2.00000
     48       1.4023      2.00000
     49       1.4034      2.00000
     50       1.4036      2.00000
     51       1.4046      2.00000
     52       1.4061      2.00000
     53       1.8266      2.00000
     54       1.8273      2.00000
     55       1.8282      2.00000
     56       1.8282      2.00000
     57       1.8291      2.00000
     58       1.8298      2.00000
     59       2.2035      2.00000
     60       2.2047      2.00000
     61       2.2053      2.00000
     62       2.2061      2.00000
     63       2.2067      2.00000
     64       2.2078      2.00000
     65       2.7892      2.00000
     66       2.7904      2.00000
     67       2.7906      2.00000
     68       2.7911      2.00000
     69       2.7913      2.00000
     70       2.7925      2.00000
     71       3.0752      2.00000
     72       3.0759      2.00000
     73       3.0763      2.00000
     74       3.0763      2.00000
     75       3.0767      2.00000
     76       3.0774      2.00000
     77       3.2818      2.00000
     78       3.2832      2.00000
     79       3.2842      2.00000
     80       3.2845      2.00000
     81       3.2855      2.00000
     82       3.2869      2.00000
     83       3.4574      2.00000
     84       3.4592      2.00000
     85       3.8428      2.00000
     86       3.8456      2.00000
     87       3.8457      2.00000
     88       3.8459      2.00000
     89       3.8459      2.00000
     90       3.8488      2.00000
     91       4.0887      2.00000
     92       4.0919      2.00000
     93       4.0919      2.00000
     94       4.0923      2.00000
     95       4.0924      2.00000
     96       4.0956      2.00000
     97       4.5379      2.00000
     98       4.5398      2.00000
     99       4.5412      2.00000
    100       4.5415      2.00000
    101       4.5428      2.00000
    102       4.5447      2.00000
    103       4.6401      2.00000
    104       4.6402      2.00000
    105       5.3872      2.00000
    106       5.3876      2.00000
    107       5.3878      2.00000
    108       5.3883      2.00000
    109       6.8956      0.00000
    110       6.8979      0.00000
    111       6.8980      0.00000
    112       6.8987      0.00000
    113       6.8988      0.00000
    114       6.9011      0.00000
    115       7.3785      0.00000
    116       7.7994      0.00000
    117       7.8010      0.00000
    118       7.8015      0.00000
    119       7.8016      0.00000
    120       7.8020      0.00000
    121       7.8037      0.00000
    122       8.1914      0.00000
    123       8.1922      0.00000
    124       8.2877      0.00000
    125       8.2894      0.00000
    126       8.2901      0.00000
    127       8.2905      0.00000
    128       8.2922      0.00000

 k-point     5 :       0.5000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.7636      2.00000
      2      -5.7612      2.00000
      3      -4.8277      2.00000
      4      -4.8238      2.00000
      5      -4.8238      2.00000
      6      -4.8235      2.00000
      7      -4.8234      2.00000
      8      -4.8196      2.00000
      9      -4.0195      2.00000
     10      -4.0176      2.00000
     11      -4.0170      2.00000
     12      -4.0164      2.00000
     13      -4.0158      2.00000
     14      -4.0139      2.00000
     15      -3.7909      2.00000
     16      -3.0575      2.00000
     17      -3.0549      2.00000
     18      -3.0548      2.00000
     19      -3.0532      2.00000
     20      -3.0531      2.00000
     21      -3.0505      2.00000
     22      -2.8502      2.00000
     23      -2.8492      2.00000
     24      -2.8476      2.00000
     25      -2.8476      2.00000
     26      -2.8460      2.00000
     27      -2.8449      2.00000
     28      -1.1315      2.00000
     29      -1.0059      2.00000
     30      -1.0058      2.00000
     31      -1.0038      2.00000
     32      -1.0038      2.00000
     33      -1.0018      2.00000
     34      -1.0017      2.00000
     35      -0.7264      2.00000
     36      -0.7264      2.00000
     37      -0.7264      2.00000
     38      -0.7244      2.00000
     39      -0.7244      2.00000
     40      -0.7243      2.00000
     41      -0.1691      2.00000
     42      -0.1684      2.00000
     43      -0.1675      2.00000
     44      -0.1669      2.00000
     45      -0.1660      2.00000
     46      -0.1653      2.00000
     47       1.4004      2.00000
     48       1.4033      2.00000
     49       1.4035      2.00000
     50       1.4035      2.00000
     51       1.4037      2.00000
     52       1.4066      2.00000
     53       1.8249      2.00000
     54       1.8274      2.00000
     55       1.8282      2.00000
     56       1.8282      2.00000
     57       1.8290      2.00000
     58       1.8315      2.00000
     59       2.2038      2.00000
     60       2.2046      2.00000
     61       2.2047      2.00000
     62       2.2067      2.00000
     63       2.2067      2.00000
     64       2.2076      2.00000
     65       2.7891      2.00000
     66       2.7896      2.00000
     67       2.7904      2.00000
     68       2.7913      2.00000
     69       2.7921      2.00000
     70       2.7926      2.00000
     71       3.0741      2.00000
     72       3.0753      2.00000
     73       3.0763      2.00000
     74       3.0763      2.00000
     75       3.0773      2.00000
     76       3.0785      2.00000
     77       3.2832      2.00000
     78       3.2834      2.00000
     79       3.2843      2.00000
     80       3.2844      2.00000
     81       3.2852      2.00000
     82       3.2855      2.00000
     83       3.4579      2.00000
     84       3.4587      2.00000
     85       3.8445      2.00000
     86       3.8455      2.00000
     87       3.8456      2.00000
     88       3.8460      2.00000
     89       3.8460      2.00000
     90       3.8470      2.00000
     91       4.0899      2.00000
     92       4.0920      2.00000
     93       4.0921      2.00000
     94       4.0922      2.00000
     95       4.0923      2.00000
     96       4.0944      2.00000
     97       4.5382      2.00000
     98       4.5404      2.00000
     99       4.5413      2.00000
    100       4.5414      2.00000
    101       4.5423      2.00000
    102       4.5443      2.00000
    103       4.6401      2.00000
    104       4.6402      2.00000
    105       5.3847      2.00000
    106       5.3873      2.00000
    107       5.3882      2.00000
    108       5.3907      2.00000
    109       6.8969      0.00000
    110       6.8980      0.00000
    111       6.8982      0.00000
    112       6.8985      0.00000
    113       6.8987      0.00000
    114       6.8997      0.00000
    115       7.3785      0.00000
    116       7.7994      0.00000
    117       7.8004      0.00000
    118       7.8007      0.00000
    119       7.8023      0.00000
    120       7.8026      0.00000
    121       7.8036      0.00000
    122       8.1907      0.00000
    123       8.1929      0.00000
    124       8.2877      0.00000
    125       8.2889      0.00000
    126       8.2899      0.00000
    127       8.2912      0.00000
    128       8.2918      0.00000

 k-point     6 :       0.5000    0.5000    0.0000
  band No.  band energies     occupation 
      1      -5.6411      2.00000
      2      -5.6376      2.00000
      3      -5.1745      2.00000
      4      -5.1738      2.00000
      5      -5.1738      2.00000
      6      -5.1730      2.00000
      7      -3.8366      2.00000
      8      -3.8349      2.00000
      9      -3.8343      2.00000
     10      -3.8333      2.00000
     11      -3.8329      2.00000
     12      -3.8320      2.00000
     13      -3.8313      2.00000
     14      -3.8298      2.00000
     15      -3.6360      2.00000
     16      -3.6334      2.00000
     17      -3.6317      2.00000
     18      -3.6316      2.00000
     19      -3.6314      2.00000
     20      -3.6312      2.00000
     21      -3.6295      2.00000
     22      -3.6267      2.00000
     23      -1.9774      2.00000
     24      -1.9773      2.00000
     25      -1.8606      2.00000
     26      -1.8591      2.00000
     27      -1.8586      2.00000
     28      -1.8575      2.00000
     29      -1.8570      2.00000
     30      -1.8559      2.00000
     31      -1.8555      2.00000
     32      -1.8539      2.00000
     33      -0.7692      2.00000
     34      -0.7686      2.00000
     35      -0.7670      2.00000
     36      -0.7668      2.00000
     37      -0.7667      2.00000
     38      -0.7666      2.00000
     39      -0.7650      2.00000
     40      -0.7643      2.00000
     41       0.1927      2.00000
     42       0.1932      2.00000
     43       0.1959      2.00000
     44       0.1963      2.00000
     45       0.1964      2.00000
     46       0.1969      2.00000
     47       0.1995      2.00000
     48       0.2000      2.00000
     49       2.1222      2.00000
     50       2.1227      2.00000
     51       2.1227      2.00000
     52       2.1234      2.00000
     53       2.1907      2.00000
     54       2.1914      2.00000
     55       2.1918      2.00000
     56       2.1924      2.00000
     57       2.1931      2.00000
     58       2.1938      2.00000
     59       2.1941      2.00000
     60       2.1948      2.00000
     61       2.2664      2.00000
     62       2.2668      2.00000
     63       2.2672      2.00000
     64       2.2679      2.00000
     65       2.2686      2.00000
     66       2.2691      2.00000
     67       2.2697      2.00000
     68       2.2701      2.00000
     69       2.9862      2.00000
     70       2.9862      2.00000
     71       3.0605      2.00000
     72       3.0612      2.00000
     73       3.0613      2.00000
     74       3.0617      2.00000
     75       3.0618      2.00000
     76       3.0623      2.00000
     77       3.0624      2.00000
     78       3.0631      2.00000
     79       3.4245      2.00000
     80       3.4253      2.00000
     81       3.4253      2.00000
     82       3.4260      2.00000
     83       3.5417      2.00000
     84       3.5427      2.00000
     85       3.5428      2.00000
     86       3.5432      2.00000
     87       3.5433      2.00000
     88       3.5437      2.00000
     89       3.5438      2.00000
     90       3.5448      2.00000
     91       3.8023      2.00000
     92       3.8028      2.00000
     93       4.0571      2.00000
     94       4.0606      2.00000
     95       4.0616      2.00000
     96       4.0618      2.00000
     97       4.0625      2.00000
     98       4.0628      2.00000
     99       4.0638      2.00000
    100       4.0672      2.00000
    101       4.6427      2.00000
    102       4.6440      2.00000
    103       4.6460      2.00000
    104       4.6473      2.00000
    105       5.2706      2.00000
    106       5.2736      2.00000
    107       5.2736      2.00000
    108       5.2766      2.00000
    109       6.5447      0.00000
    110       6.5447      0.00000
    111       7.5407      0.00000
    112       7.5422      0.00000
    113       7.8738      0.00000
    114       7.8776      0.00000
    115       7.8781      0.00000
    116       7.8782      0.00000
    117       7.8787      0.00000
    118       7.8789      0.00000
    119       7.8793      0.00000
    120       7.8832      0.00000
    121       8.5835      0.00000
    122       8.5850      0.00000
    123       8.5871      0.00000
    124       8.5897      0.00000
    125       8.5937      0.00000
    126       8.6080      0.00000
    127       8.6421      0.00000
    128       8.6840      0.00000

 k-point     7 :       0.0000    0.5000    0.5000
  band No.  band energies     occupation 
      1      -5.6394      2.00000
      2      -5.6394      2.00000
      3      -5.1766      2.00000
      4      -5.1745      2.00000
      5      -5.1730      2.00000
      6      -5.1710      2.00000
      7      -3.8375      2.00000
      8      -3.8347      2.00000
      9      -3.8335      2.00000
     10      -3.8331      2.00000
     11      -3.8331      2.00000
     12      -3.8327      2.00000
     13      -3.8315      2.00000
     14      -3.8288      2.00000
     15      -3.6347      2.00000
     16      -3.6333      2.00000
     17      -3.6319      2.00000
     18      -3.6315      2.00000
     19      -3.6314      2.00000
     20      -3.6310      2.00000
     21      -3.6296      2.00000
     22      -3.6282      2.00000
     23      -1.9774      2.00000
     24      -1.9774      2.00000
     25      -1.8608      2.00000
     26      -1.8595      2.00000
     27      -1.8586      2.00000
     28      -1.8573      2.00000
     29      -1.8572      2.00000
     30      -1.8559      2.00000
     31      -1.8550      2.00000
     32      -1.8536      2.00000
     33      -0.7694      2.00000
     34      -0.7686      2.00000
     35      -0.7669      2.00000
     36      -0.7668      2.00000
     37      -0.7668      2.00000
     38      -0.7666      2.00000
     39      -0.7649      2.00000
     40      -0.7641      2.00000
     41       0.1933      2.00000
     42       0.1946      2.00000
     43       0.1961      2.00000
     44       0.1962      2.00000
     45       0.1965      2.00000
     46       0.1966      2.00000
     47       0.1982      2.00000
     48       0.1994      2.00000
     49       2.1213      2.00000
     50       2.1220      2.00000
     51       2.1235      2.00000
     52       2.1242      2.00000
     53       2.1912      2.00000
     54       2.1913      2.00000
     55       2.1922      2.00000
     56       2.1928      2.00000
     57       2.1928      2.00000
     58       2.1934      2.00000
     59       2.1943      2.00000
     60       2.1944      2.00000
     61       2.2665      2.00000
     62       2.2669      2.00000
     63       2.2676      2.00000
     64       2.2681      2.00000
     65       2.2684      2.00000
     66       2.2688      2.00000
     67       2.2695      2.00000
     68       2.2699      2.00000
     69       2.9862      2.00000
     70       2.9862      2.00000
     71       3.0586      2.00000
     72       3.0599      2.00000
     73       3.0614      2.00000
     74       3.0617      2.00000
     75       3.0618      2.00000
     76       3.0621      2.00000
     77       3.0637      2.00000
     78       3.0649      2.00000
     79       3.4246      2.00000
     80       3.4248      2.00000
     81       3.4257      2.00000
     82       3.4259      2.00000
     83       3.5412      2.00000
     84       3.5420      2.00000
     85       3.5426      2.00000
     86       3.5431      2.00000
     87       3.5434      2.00000
     88       3.5439      2.00000
     89       3.5445      2.00000
     90       3.5453      2.00000
     91       3.8026      2.00000
     92       3.8026      2.00000
     93       4.0605      2.00000
     94       4.0608      2.00000
     95       4.0618      2.00000
     96       4.0622      2.00000
     97       4.0622      2.00000
     98       4.0626      2.00000
     99       4.0637      2.00000
    100       4.0640      2.00000
    101       4.6450      2.00000
    102       4.6450      2.00000
    103       4.6450      2.00000
    104       4.6450      2.00000
    105       5.2723      2.00000
    106       5.2732      2.00000
    107       5.2741      2.00000
    108       5.2749      2.00000
    109       6.5447      0.00000
    110       6.5447      0.00000
    111       7.5414      0.00000
    112       7.5415      0.00000
    113       7.8775      0.00000
    114       7.8777      0.00000
    115       7.8781      0.00000
    116       7.8784      0.00000
    117       7.8785      0.00000
    118       7.8788      0.00000
    119       7.8791      0.00000
    120       7.8794      0.00000
    121       8.5844      0.00000
    122       8.5851      0.00000
    123       8.5864      0.00000
    124       8.5871      0.00000
    125       8.5890      0.00000
    126       8.5970      0.00000
    127       8.6062      0.00000
    128       8.6648      0.00000

 k-point     8 :       0.5000    0.0000    0.5000
  band No.  band energies     occupation 
      1      -5.6394      2.00000
      2      -5.6394      2.00000
      3      -5.1766      2.00000
      4      -5.1745      2.00000
      5      -5.1730      2.00000
      6      -5.1710      2.00000
      7      -3.8375      2.00000
      8      -3.8347      2.00000
      9      -3.8335      2.00000
     10      -3.8331      2.00000
     11      -3.8331      2.00000
     12      -3.8327      2.00000
     13      -3.8315      2.00000
     14      -3.8288      2.00000
     15      -3.6347      2.00000
     16      -3.6333      2.00000
     17      -3.6319      2.00000
     18      -3.6315      2.00000
     19      -3.6314      2.00000
     20      -3.6310      2.00000
     21      -3.6296      2.00000
     22      -3.6282      2.00000
     23      -1.9774      2.00000
     24      -1.9774      2.00000
     25      -1.8608      2.00000
     26      -1.8595      2.00000
     27      -1.8586      2.00000
     28      -1.8573      2.00000
     29      -1.8572      2.00000
     30      -1.8559      2.00000
     31      -1.8550      2.00000
     32      -1.8536      2.00000
     33      -0.7694      2.00000
     34      -0.7686      2.00000
     35      -0.7669      2.00000
     36      -0.7668      2.00000
     37      -0.7668      2.00000
     38      -0.7666      2.00000
     39      -0.7649      2.00000
     40      -0.7641      2.00000
     41       0.1933      2.00000
     42       0.1946      2.00000
     43       0.1961      2.00000
     44       0.1962      2.00000
     45       0.1965      2.00000
     46       0.1966      2.00000
     47       0.1982      2.00000
     48       0.1994      2.00000
     49       2.1213      2.00000
     50       2.1220      2.00000
     51       2.1235      2.00000
     52       2.1242      2.00000
     53       2.1912      2.00000
     54       2.1913      2.00000
     55       2.1922      2.00000
     56       2.1928      2.00000
     57       2.1928      2.00000
     58       2.1934      2.00000
     59       2.1943      2.00000
     60       2.1944      2.00000
     61       2.2665      2.00000
     62       2.2669      2.00000
     63       2.2676      2.00000
     64       2.2681      2.00000
     65       2.2684      2.00000
     66       2.2688      2.00000
     67       2.2695      2.00000
     68       2.2699      2.00000
     69       2.9862      2.00000
     70       2.9862      2.00000
     71       3.0586      2.00000
     72       3.0599      2.00000
     73       3.0614      2.00000
     74       3.0617      2.00000
     75       3.0618      2.00000
     76       3.0621      2.00000
     77       3.0637      2.00000
     78       3.0649      2.00000
     79       3.4246      2.00000
     80       3.4248      2.00000
     81       3.4257      2.00000
     82       3.4259      2.00000
     83       3.5412      2.00000
     84       3.5420      2.00000
     85       3.5426      2.00000
     86       3.5431      2.00000
     87       3.5434      2.00000
     88       3.5439      2.00000
     89       3.5445      2.00000
     90       3.5453      2.00000
     91       3.8026      2.00000
     92       3.8026      2.00000
     93       4.0605      2.00000
     94       4.0608      2.00000
     95       4.0618      2.00000
     96       4.0622      2.00000
     97       4.0622      2.00000
     98       4.0626      2.00000
     99       4.0637      2.00000
    100       4.0640      2.00000
    101       4.6450      2.00000
    102       4.6450      2.00000
    103       4.6450      2.00000
    104       4.6450      2.00000
    105       5.2723      2.00000
    106       5.2732      2.00000
    107       5.2741      2.00000
    108       5.2749      2.00000
    109       6.5447      0.00000
    110       6.5447      0.00000
    111       7.5414      0.00000
    112       7.5415      0.00000
    113       7.8775      0.00000
    114       7.8777      0.00000
    115       7.8781      0.00000
    116       7.8784      0.00000
    117       7.8785      0.00000
    118       7.8788      0.00000
    119       7.8791      0.00000
    120       7.8794      0.00000
    121       8.5851      0.00000
    122       8.5853      0.00000
    123       8.5869      0.00000
    124       8.5890      0.00000
    125       8.5908      0.00000
    126       8.5935      0.00000
    127       8.6092      0.00000
    128       8.6341      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component            1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:            1
 18.412  25.687   0.000   0.000   0.000   0.000   0.000   0.000
 25.687  35.843   0.000   0.000   0.000   0.000   0.000   0.000
  0.000   0.000   4.178  -0.000   0.000   7.786  -0.000   0.000
  0.000   0.000  -0.000   4.178  -0.000  -0.000   7.786  -0.000
  0.000   0.000   0.000  -0.000   4.178   0.000  -0.000   7.786
  0.000   0.000   7.786  -0.000   0.000  14.518  -0.000   0.000
  0.000   0.000  -0.000   7.786  -0.000  -0.000  14.518  -0.000
  0.000   0.000   0.000  -0.000   7.786   0.000  -0.000  14.518
 total augmentation occupancy for first ion, spin component:            1
  5.708  -2.161  -0.008   0.015  -0.008   0.003  -0.005   0.003
 -2.161   0.928   0.005  -0.006   0.005  -0.001   0.002  -0.001
 -0.008   0.005   2.979  -0.003   0.017  -0.670   0.001  -0.005
  0.015  -0.006  -0.003   2.983  -0.003   0.001  -0.672   0.001
 -0.008   0.005   0.017  -0.003   2.979  -0.005   0.001  -0.670
  0.003  -0.001  -0.670   0.001  -0.005   0.160  -0.000   0.001
 -0.005   0.002   0.001  -0.672   0.001  -0.000   0.160  -0.000
  0.003  -0.001  -0.005   0.001  -0.670   0.001  -0.000   0.160


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time      2.5459: real time      2.5510
    FORLOC:  cpu time      0.0171: real time      0.0171
    FORNL :  cpu time     14.8979: real time     14.9221
    STRESS:  cpu time     41.6184: real time     41.6695
    FORCOR:  cpu time      0.1082: real time      0.1083
    FORHAR:  cpu time      0.0153: real time      0.0153
    MIXING:  cpu time      0.1870: real time      0.1871
    OFIELD:  cpu time      0.0000: real time      0.0000

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z    90.83198    90.83198    90.83198
  Ewald   -2057.07757 -2057.07757 -2057.09286    -0.00115     0.00234     0.00234
  Hartree   134.80895   134.80895   134.80561     0.00019     0.00085     0.00084
  E(xc)    -685.23014  -685.23014  -685.23000     0.00003     0.00001     0.00001
  Local    -789.77419  -789.77419  -789.75630     0.00074    -0.00320    -0.00317
  n-local  2100.22173  2100.22174  2100.21878    -0.00058     0.00006     0.00006
  augment  -313.92620  -313.92620  -313.92604    -0.00017    -0.00019    -0.00019
  Kinetic  1533.98030  1533.98030  1533.98079     0.00007    -0.00031    -0.00030
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      13.83487    13.83486    13.83197    -0.00087    -0.00043    -0.00040
  in kB      20.51078    20.51078    20.50649    -0.00129    -0.00064    -0.00060
  external pressure =       20.51 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      450.00
  volume of cell :     1080.70
      direct lattice vectors                 reciprocal lattice vectors
     0.000000000  8.145000000  8.145000000    -0.061387354  0.061387354  0.061387354
     8.145000000  0.000000000  8.145000000     0.061387354 -0.061387354  0.061387354
     8.145000000  8.145000000  0.000000000     0.061387354  0.061387354 -0.061387354

  length of vectors
    11.518769466 11.518769466 11.518769466     0.106326016  0.106326016  0.106326016


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.205E+00 -.205E+00 0.511E+00   0.178E+00 0.178E+00 -.465E+00   0.504E-01 0.504E-01 -.147E+00   0.638E-05 0.129E-04 -.867E-04
   0.206E+00 -.268E+00 -.385E-01   -.178E+00 0.242E+00 0.375E-01   -.508E-01 0.511E-01 0.368E-01   -.110E-04 0.610E-04 -.416E-04
   -.122E-02 -.901E-01 -.463E-01   -.165E-04 0.894E-01 0.451E-01   0.483E-03 0.308E-02 0.335E-02   -.962E-06 0.601E-04 0.654E-05
   -.268E+00 0.206E+00 -.386E-01   0.242E+00 -.178E+00 0.375E-01   0.512E-01 -.508E-01 0.368E-01   0.669E-04 -.286E-04 -.797E-05
   -.295E-01 -.295E-01 -.498E-01   0.300E-01 0.300E-01 0.511E-01   -.486E-03 -.499E-03 -.101E-02   0.773E-05 -.152E-04 0.419E-05
   -.128E-02 -.193E-01 0.250E-01   -.522E-02 0.219E-01 -.397E-01   0.662E-02 -.385E-02 0.883E-02   -.199E-04 0.424E-04 0.129E-04
   -.901E-01 -.123E-02 -.462E-01   0.894E-01 -.165E-04 0.451E-01   0.310E-02 0.495E-03 0.334E-02   0.452E-04 -.135E-06 0.177E-05
   -.193E-01 -.129E-02 0.251E-01   0.219E-01 -.522E-02 -.397E-01   -.387E-02 0.662E-02 0.883E-02   0.319E-04 -.194E-04 0.539E-05
   -.716E-02 -.719E-02 0.659E-02   0.815E-02 0.815E-02 0.441E-02   -.559E-03 -.546E-03 -.728E-02   0.518E-05 0.221E-04 -.899E-06
   0.208E+00 0.208E+00 0.886E-02   -.177E+00 -.177E+00 -.223E-01   -.544E-01 -.544E-01 0.417E-01   -.211E-04 0.162E-04 -.131E-04
   0.391E-02 -.298E-01 -.190E-02   -.306E-02 0.299E-01 0.119E-02   -.624E-03 -.127E-03 0.541E-03   -.834E-05 0.291E-04 -.223E-04
   0.852E-01 -.215E-01 -.720E-01   -.855E-01 0.217E-01 0.715E-01   -.151E-02 0.157E-03 0.237E-02   -.475E-04 -.956E-05 0.209E-04
   -.297E-01 0.387E-02 -.194E-02   0.299E-01 -.306E-02 0.119E-02   -.140E-03 -.615E-03 0.541E-03   0.937E-05 0.114E-04 0.113E-04
   0.658E-02 0.660E-02 -.180E-01   -.819E-02 -.819E-02 0.179E-01   0.114E-02 0.115E-02 0.118E-03   0.154E-04 -.115E-06 -.114E-04
   0.233E-01 -.295E-02 0.868E-02   -.219E-01 0.511E-02 -.931E-02   -.101E-02 -.146E-02 0.466E-03   -.139E-04 -.282E-04 0.164E-04
   -.215E-01 0.851E-01 -.719E-01   0.217E-01 -.855E-01 0.715E-01   0.155E-03 -.151E-02 0.234E-02   -.591E-05 -.288E-04 0.142E-04
   -.303E-02 0.233E-01 0.868E-02   0.511E-02 -.219E-01 -.931E-02   -.143E-02 -.100E-02 0.464E-03   0.164E-04 -.704E-05 0.124E-04
   -.376E-02 -.373E-02 -.391E-01   0.407E-02 0.407E-02 0.391E-01   -.278E-03 -.276E-03 -.207E-04   0.151E-04 -.152E-04 0.143E-04
   -.427E-02 -.430E-02 0.344E-01   0.108E-03 0.108E-03 -.366E-01   0.494E-02 0.494E-02 0.215E-03   -.763E-05 0.141E-04 -.345E-05
   0.858E-01 0.140E-02 -.242E-01   -.858E-01 -.509E-02 0.217E-01   -.187E-02 0.229E-02 0.392E-02   -.403E-04 -.189E-04 -.252E-04
   0.349E-01 -.727E-02 -.247E-01   -.338E-01 0.820E-02 0.246E-01   -.166E-02 -.522E-03 0.748E-03   -.141E-04 0.283E-04 0.450E-05
   0.137E-02 0.859E-01 -.242E-01   -.509E-02 -.858E-01 0.217E-01   0.231E-02 -.190E-02 0.392E-02   -.496E-05 -.608E-04 -.135E-05
   0.229E-01 0.230E-01 -.713E-01   -.219E-01 -.219E-01 0.725E-01   -.657E-03 -.650E-03 -.938E-03   0.949E-05 -.188E-04 0.423E-04
   0.404E-02 -.383E-02 -.702E-02   -.410E-02 0.415E-02 0.722E-02   -.122E-04 -.281E-03 -.135E-03   0.209E-04 0.713E-05 0.243E-04
   -.722E-02 0.349E-01 -.247E-01   0.820E-02 -.338E-01 0.246E-01   -.537E-03 -.165E-02 0.760E-03   -.613E-07 -.199E-05 0.180E-04
   -.376E-02 0.411E-02 -.700E-02   0.415E-02 -.410E-02 0.722E-02   -.315E-03 -.337E-04 -.148E-03   -.172E-04 -.183E-04 0.162E-04
   0.109E-01 0.109E-01 -.184E-01   -.122E-01 -.122E-01 0.178E-01   0.816E-03 0.838E-03 0.682E-03   -.268E-04 -.372E-05 -.174E-04
   -.204E+00 -.204E+00 0.509E+00   0.177E+00 0.177E+00 -.463E+00   0.494E-01 0.494E-01 -.147E+00   0.141E-05 -.273E-05 -.117E-03
   -.132E-02 -.905E-01 -.462E-01   0.165E-04 0.897E-01 0.450E-01   0.534E-03 0.310E-02 0.336E-02   0.211E-05 0.632E-04 0.158E-04
   0.205E+00 -.266E+00 -.408E-01   -.177E+00 0.241E+00 0.393E-01   -.500E-01 0.504E-01 0.369E-01   -.239E-04 0.267E-04 -.167E-05
   -.904E-01 -.129E-02 -.462E-01   0.897E-01 0.165E-04 0.450E-01   0.309E-02 0.532E-03 0.336E-02   0.443E-04 -.193E-04 0.137E-04
   -.720E-02 -.723E-02 0.644E-02   0.819E-02 0.819E-02 0.454E-02   -.547E-03 -.537E-03 -.730E-02   0.394E-05 0.197E-04 0.777E-05
   -.189E-01 -.155E-02 0.252E-01   0.216E-01 -.498E-02 -.398E-01   -.395E-02 0.669E-02 0.883E-02   0.948E-05 -.279E-04 -.175E-06
   -.266E+00 0.205E+00 -.408E-01   0.241E+00 -.177E+00 0.393E-01   0.504E-01 -.500E-01 0.369E-01   0.483E-04 -.326E-04 -.186E-04
   -.162E-02 -.189E-01 0.252E-01   -.498E-02 0.216E-01 -.398E-01   0.671E-02 -.394E-02 0.884E-02   -.107E-05 0.483E-04 -.253E-04
   -.294E-01 -.294E-01 -.496E-01   0.299E-01 0.299E-01 0.509E-01   -.481E-03 -.488E-03 -.101E-02   0.283E-05 0.867E-05 0.149E-04
   -.399E-02 -.403E-02 0.345E-01   -.108E-03 -.108E-03 -.366E-01   0.487E-02 0.489E-02 0.234E-03   -.123E-04 0.334E-05 -.725E-05
   0.349E-01 -.709E-02 -.246E-01   -.337E-01 0.814E-02 0.245E-01   -.168E-02 -.589E-03 0.774E-03   -.256E-04 -.135E-04 0.313E-05
   0.856E-01 0.150E-02 -.245E-01   -.856E-01 -.511E-02 0.219E-01   -.187E-02 0.221E-02 0.390E-02   -.520E-04 -.179E-04 0.167E-04
   -.717E-02 0.349E-01 -.246E-01   0.814E-02 -.337E-01 0.245E-01   -.558E-03 -.166E-02 0.751E-03   0.294E-04 -.506E-05 -.767E-05
   0.109E-01 0.110E-01 -.186E-01   -.123E-01 -.123E-01 0.179E-01   0.849E-03 0.823E-03 0.720E-03   0.135E-04 -.339E-04 0.266E-04
   -.372E-02 0.407E-02 -.697E-02   0.402E-02 -.407E-02 0.716E-02   -.272E-03 -.379E-04 -.136E-03   0.163E-04 -.119E-04 0.280E-04
   0.150E-02 0.855E-01 -.245E-01   -.511E-02 -.856E-01 0.219E-01   0.222E-02 -.183E-02 0.393E-02   -.222E-04 -.936E-05 0.276E-04
   0.405E-02 -.369E-02 -.690E-02   -.407E-02 0.402E-02 0.716E-02   -.248E-04 -.285E-03 -.153E-03   -.309E-05 0.319E-05 -.106E-04
   0.228E-01 0.228E-01 -.709E-01   -.217E-01 -.217E-01 0.722E-01   -.654E-03 -.653E-03 -.977E-03   -.253E-04 -.588E-05 0.964E-05
   0.209E+00 0.209E+00 0.108E-01   -.178E+00 -.178E+00 -.241E-01   -.552E-01 -.552E-01 0.418E-01   0.474E-05 -.177E-04 -.396E-04
   0.856E-01 -.216E-01 -.721E-01   -.859E-01 0.219E-01 0.716E-01   -.151E-02 0.106E-03 0.239E-02   -.277E-04 -.129E-04 0.237E-04
   0.390E-02 -.299E-01 -.210E-02   -.308E-02 0.300E-01 0.139E-02   -.620E-03 -.113E-03 0.520E-03   0.758E-05 0.468E-04 -.109E-06
   -.216E-01 0.856E-01 -.721E-01   0.219E-01 -.859E-01 0.716E-01   0.116E-03 -.152E-02 0.239E-02   0.693E-05 -.501E-04 0.160E-04
   -.381E-02 -.371E-02 -.393E-01   0.410E-02 0.410E-02 0.393E-01   -.274E-03 -.310E-03 -.173E-04   0.233E-04 -.256E-04 0.321E-04
   -.301E-02 0.231E-01 0.878E-02   0.509E-02 -.217E-01 -.945E-02   -.144E-02 -.987E-03 0.484E-03   0.383E-06 0.656E-05 0.266E-04
   -.299E-01 0.391E-02 -.215E-02   0.300E-01 -.308E-02 0.139E-02   -.136E-03 -.628E-03 0.550E-03   0.785E-05 0.838E-05 0.106E-04
   0.231E-01 -.301E-02 0.884E-02   -.217E-01 0.509E-02 -.945E-02   -.998E-03 -.143E-02 0.464E-03   -.295E-04 -.259E-05 -.930E-05
   0.656E-02 0.653E-02 -.179E-01   -.815E-02 -.815E-02 0.178E-01   0.115E-02 0.114E-02 0.120E-03   0.578E-06 0.295E-04 -.241E-04
 -----------------------------------------------------------------------------------------------
   -.335E-04 -.758E-05 -.275E-04   -.603E-14 -.489E-13 -.315E-13   0.201E-04 -.313E-05 0.227E-04   0.104E-04 0.570E-05 0.501E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      8.14500      8.14500      0.01000         0.023095      0.023101     -0.102044
      0.00000      2.71500      2.71500        -0.022331      0.025401      0.035735
      0.00000      5.43000      5.43000        -0.000755      0.002367      0.002227
      2.71500      0.00000      2.71500         0.025399     -0.022325      0.035733
      2.71500      2.71500      5.43000         0.000018      0.000024      0.000320
      2.71500      5.43000      8.14500         0.000107     -0.001191     -0.005819
      5.43000      0.00000      5.43000         0.002371     -0.000757      0.002233
      5.43000      2.71500      8.14500        -0.001186      0.000104     -0.005813
      5.43000      5.43000     10.86000         0.000443      0.000437      0.003720
      2.71500      2.71500      0.00000        -0.023243     -0.023249      0.028201
      2.71500      5.43000      2.71500         0.000211      0.000012     -0.000187
      2.71500      8.14500      5.43000        -0.001871      0.000336      0.001901
      5.43000      2.71500      2.71500         0.000015      0.000209     -0.000196
      5.43000      5.43000      5.43000        -0.000447     -0.000444      0.000022
      5.43000      8.14500      8.14500         0.000430      0.000666     -0.000154
      8.14500      2.71500      5.43000         0.000334     -0.001875      0.001903
      8.14500      5.43000      8.14500         0.000654      0.000425     -0.000151
      8.14500      8.14500     10.86000         0.000048      0.000054      0.000020
      5.43000      5.43000      0.00000         0.000766      0.000765     -0.001930
      5.43000      8.14500      2.71500        -0.001882     -0.001420      0.001407
      5.43000     10.86000      5.43000        -0.000516      0.000434      0.000647
      8.14500      5.43000      2.71500        -0.001425     -0.001879      0.001407
      8.14500      8.14500      5.43000         0.000421      0.000429      0.000289
      8.14500     10.86000      8.14500        -0.000057      0.000047      0.000084
     10.86000      5.43000      5.43000         0.000442     -0.000517      0.000643
     10.86000      8.14500      8.14500         0.000055     -0.000048      0.000086
     10.86000     10.86000     10.86000        -0.000486     -0.000493      0.000049
      1.35750      1.35750      1.36750         0.022476      0.022474     -0.102343
      1.35750      4.07250      4.07250        -0.000763      0.002384      0.002240
      1.35750      6.78750      6.78750        -0.021712      0.024783      0.035401
      4.07250      1.35750      4.07250         0.002389     -0.000764      0.002237
      4.07250      4.07250      6.78750         0.000444      0.000441      0.003693
      4.07250      6.78750      9.50250        -0.001198      0.000123     -0.005829
      6.78750      1.35750      6.78750         0.024781     -0.021709      0.035405
      6.78750      4.07250      9.50250         0.000115     -0.001207     -0.005827
      6.78750      6.78750     12.21750         0.000018      0.000022      0.000316
      4.07250      4.07250      1.35750         0.000762      0.000755     -0.001905
      4.07250      6.78750      4.07250        -0.000518      0.000444      0.000652
      4.07250      9.50250      6.78750        -0.001872     -0.001409      0.001392
      6.78750      4.07250      4.07250         0.000439     -0.000523      0.000651
      6.78750      6.78750      6.78750        -0.000502     -0.000491      0.000042
      6.78750      9.50250      9.50250         0.000048     -0.000045      0.000083
      9.50250      4.07250      6.78750        -0.001408     -0.001881      0.001384
      9.50250      6.78750      9.50250        -0.000050      0.000052      0.000094
      9.50250      9.50250     12.21750         0.000425      0.000425      0.000298
      6.78750      6.78750      1.35750        -0.023855     -0.023851      0.028503
      6.78750      9.50250      4.07250        -0.001885      0.000343      0.001913
      6.78750     12.21750      6.78750         0.000211      0.000005     -0.000185
      9.50250      6.78750      4.07250         0.000343     -0.001883      0.001914
      9.50250      9.50250      6.78750         0.000046      0.000060      0.000020
      9.50250     12.21750      9.50250         0.000649      0.000423     -0.000159
     12.21750      6.78750      6.78750         0.000018      0.000210     -0.000193
     12.21750      9.50250      9.50250         0.000434      0.000653     -0.000154
     12.21750     12.21750     12.21750        -0.000446     -0.000446      0.000024
 -----------------------------------------------------------------------------------
    total drift:                               -0.000003     -0.000005      0.000000


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =      -292.16015706 eV

  energy  without entropy=     -292.16015706  energy(sigma->0) =     -292.16015706
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time      3.9977: real time      4.0010


--------------------------------------------------------------------------------------------------------


     LOOP+:  cpu time    201.8530: real time    202.1471
    4ORBIT:  cpu time      0.0000: real time      0.0000

 total amount of memory used by VASP MPI-rank0  1274214. kBytes
=======================================================================

   base                                    :      30000. kBytes
   nonl-proj                               :      32217. kBytes
   fftplans                                :     602312. kBytes
   grid                                    :     218828. kBytes
   one-center                              :        165. kBytes
   wavefun                                 :     390692. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      228.415
                            User time (sec):      217.091
                          System time (sec):       11.324
                         Elapsed time (sec):      229.345
  
                   Maximum memory used (kb):     3287736.
                   Average memory used (kb):          N/A
  
                          Minor page faults:      4599095
                          Major page faults:            0
                 Voluntary context switches:         9550
